On Molecular Topological Properties of TiO2 Nanotubes

Nilanjan De

doi:10.1155/2016/1028031

Abstract

Titania nanotube is a well-known semiconductor and has numerous technological applications. In chemical graph theory, topological indices provide an important tool to quantify the molecular structure and it is found that there is a strong correlation between the properties of chemical compounds and their molecular structure. Among different topological indices, degree-based topological indices are most studied and have some important applications. In this study, several old and new degree-based topological indices have been investigated for titania TiO2 nanotubes.

Highlights

Chemical graph theory is an important branch of mathematical chemistry where we model the chemical phenomenon using graph theory
In chemical graph theory molecules are represented by a molecular graph, which is an unweighted, undirected graph without self-loop or multiple edges such that its vertices correspond to atoms and edges to the bonds between them
A topological index is a numeric quantity which is derived from a molecular graph and it does not depend on labeling or pictorial representation of a graph

Summary

Introduction

Chemical graph theory is an important branch of mathematical chemistry where we model the chemical phenomenon using graph theory. Degree-based topological indices are most studied and have some important applications in chemical graph theory. The first and second Zagreb indices of a graph are denoted by M1(G) and M2(G) and are, respectively, defined as

Results

Conclusion